2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide

C24H26N6O5S — CID 18392260

About 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide

2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide (PubChem CID 18392260) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide
• PubChem CID: 18392260
• Molecular Formula: C24H26N6O5S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide
• SMILES: [H]/N=C(\N)c1cc(CN2CC[C@H](N(CC(N)=O)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1
• InChI: InChI=1S/C24H26N6O5S/c1-35-18-4-2-16-3-5-19(12-17(16)11-18)36(33,34)30(14-22(25)31)21-7-9-29(24(21)32)13-15-6-8-28-20(10-15)23(26)27/h2-6,8,10-12,21H,7,9,13-14H2,1H3,(H2,25,31)(H3,26,27)/t21-/m0/s1
• InChIKey: HFQGJHVWZHNOKJ-NRFANRHFSA-N
• XLogP: 0.80
• TPSA: 172.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide?

The IUPAC name of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide (CID 18392260) is 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide.

What is the SMILES notation for 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide?

The canonical SMILES for 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide is [H]/N=C(\N)c1cc(CN2CC[C@H](N(CC(N)=O)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)ccn1.

What is the InChIKey of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide?

The InChIKey is HFQGJHVWZHNOKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-35-18-4-2-16-3-5-19(12-17(16)11-18)36(33,34)30(14-22(25)31)21-7-9-29(24(21)32)13-15-6-8-28-20(10-15)23(26)27/h2-6,8,10-12,21H,7,9,13-14H2,1H3,(H2,25,31)(H3,26,27)/t21-/m0/s1.

What are the key properties of 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide?

2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide has a molecular weight of 510.58 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide is sourced from PubChem (CID 18392260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).